Basic information about inhibitors

IPAD-DB ID	C00738
Name	6‴-Feruloylspinosin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 8 H 4 0 O 1 8
Molecular Weight	784.7 g/mol
IUPAC Name	[(2R, 3S, 4S, 5R, 6S)-6-[(2S, 3R, 4S, 5S, 6R)-4, 5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3, 4, 5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI	InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13, 25-26, 30-31, 33-41, 44-49H, 14-15H2, 1-2H3/b10-4+/t25-, 26-, 30-, 31-, 33+, 34+, 35-, 36+, 37-, 38+/m1/s1
InChIKey	WZAXZHIVHPRTIU-IHIXZLSHSA-N
Canonical SMILES	COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O
PubChem CID	21597353
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Alleviate nervous damage in GMC101 caused by the accumulation of Aβ1–42, protect neuronal cells from Aβ1–42 induced cytotoxicity, Aβ1–42 induced inhibition of autophagy is reduced by 6-FS in PC12 cells
Research Models	In GMC101, in PC12 cell, in vitro
Main Source	Sour Jujube seed
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	784.71
Hac(Computed by SwissADME)	56
Volume(Computed by ADMETlab 2.0)	738.415
Density(Computed by ADMETlab 2.0)	1.062
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	18
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	38
Flexibility(Computed by ADMETlab 2.0)	0.316
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-3.794
LogD(Computed by ADMETlab 2.0)	2.105

ADMET properties

logP(Computed by ADMETlab 2.0)	1.673
TPSA(Computed by SwissADME)	284.73
Hbond Acceptor(Computed by SwissADME)	18
Hbond Donor(Computed by SwissADME)	9
Rotatable Bonds(Computed by SwissADME)	12

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-10.62

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	4
Bioavailability Score(Computed by SwissADME)	0.17